2-methylsulfanyl-N-(4-pyrrolidin-1-yloxan-3-yl)-4-(trifluoromethyl)benzamide

C18H23F3N2O2S — CID 154462356

IUPAC2-methylsulfanyl-N-(4-pyrrolidin-1-yloxan-3-yl)-4-(trifluoromethyl)benzamide
SMILESCSc1cc(C(F)(F)F)ccc1C(=O)NC1COCCC1N1CCCC1
InChIInChI=1S/C18H23F3N2O2S/c1-26-16-10-12(18(19,20)21)4-5-13(16)17(24)22-14-11-25-9-6-15(14)23-7-2-3-8-23/h4-5,10,14-15H,2-3,6-9,11H2,1H3,(H,22,24)
InChIKeySEMDLZLBWLBMBS-UHFFFAOYSA-N
MW388.46 g/mol
LogP3.41
Rot. Bonds4

About 2-methylsulfanyl-N-(4-pyrrolidin-1-yloxan-3-yl)-4-(trifluoromethyl)benzamide

2-methylsulfanyl-N-(4-pyrrolidin-1-yloxan-3-yl)-4-(trifluoromethyl)benzamide (PubChem CID 154462356) has the molecular formula C18H23F3N2O2S and a molecular weight of 388.46 g/mol. Its IUPAC name is 2-methylsulfanyl-N-(4-pyrrolidin-1-yloxan-3-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-methylsulfanyl-N-(4-pyrrolidin-1-yloxan-3-yl)-4-(trifluoromethyl)benzamide
PubChem CID154462356
Molecular FormulaC18H23F3N2O2S
Molecular Weight388.46 g/mol
Exact Mass388.14
IUPAC Name2-methylsulfanyl-N-(4-pyrrolidin-1-yloxan-3-yl)-4-(trifluoromethyl)benzamide
SMILESCSc1cc(C(F)(F)F)ccc1C(=O)NC1COCCC1N1CCCC1
InChIInChI=1S/C18H23F3N2O2S/c1-26-16-10-12(18(19,20)21)4-5-13(16)17(24)22-14-11-25-9-6-15(14)23-7-2-3-8-23/h4-5,10,14-15H,2-3,6-9,11H2,1H3,(H,22,24)
InChIKeySEMDLZLBWLBMBS-UHFFFAOYSA-N
XLogP3.41
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methane;2-methylsulfanyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]-4-(trifluoromethyl)benzamide;2-methylsulfanyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]-4-(trifluoromethyl)benzamide
CID 160548486
2-methylsulfanyl-N-[(3R,4R)-4-pyrrolidin-1-yloxan-3-yl]-4,6-bis(trifluoromethyl)benzamide
CID 87369227
2-methoxy-6-methylsulfanyl-N-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]-4-(trifluoromethyl)benzamide
CID 53339569
2-methoxy-6-methylsulfanyl-N-[(4R)-4-pyrrolidin-1-yloxan-3-yl]-4-(trifluoromethyl)benzamide
CID 90290964
2,6-dimethyl-N-[(4S)-4-pyrrolidin-1-yloxan-3-yl]-4-(trifluoromethyl)benzamide
CID 162560705
bis(2-cyclopropyl-N-(4-pyrrolidin-1-yloxan-3-yl)-4-(trifluoromethyl)benzamide);2-methyl-N-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]-4,6-bis(trifluoromethyl)benzamide
CID 87377616
2-cyclopropyl-N-[4-(4-oxopiperidin-1-yl)oxan-3-yl]-4-(trifluoromethyl)benzamide
CID 77445013
2-methyl-N-[(3S,4R)-4-pyrrolidin-1-yloxan-3-yl]-4,6-bis(trifluoromethyl)benzamide
CID 53339572
2-ethyl-6-methyl-N-[(3R,4R)-4-pyrrolidin-1-yloxan-3-yl]-4-(trifluoromethyl)benzamide
CID 67359855
N-[(3S)-4-[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]oxan-3-yl]-2-cyclopropyl-4-(trifluoromethyl)benzamide
CID 90290977
2-cyclopropyl-6-methoxy-N-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]-4-(trifluoromethyl)benzamide
CID 53339900
N-[(1R,2S)-2-pyrrolidin-1-ylcyclopentyl]-2,4-bis(trifluoromethyl)benzamide
CID 58063002

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-(4-pyrrolidin-1-yloxan-3-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-methylsulfanyl-N-(4-pyrrolidin-1-yloxan-3-yl)-4-(trifluoromethyl)benzamide (CID 154462356) is 2-methylsulfanyl-N-(4-pyrrolidin-1-yloxan-3-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-methylsulfanyl-N-(4-pyrrolidin-1-yloxan-3-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-methylsulfanyl-N-(4-pyrrolidin-1-yloxan-3-yl)-4-(trifluoromethyl)benzamide is CSc1cc(C(F)(F)F)ccc1C(=O)NC1COCCC1N1CCCC1.
What is the InChIKey of 2-methylsulfanyl-N-(4-pyrrolidin-1-yloxan-3-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is SEMDLZLBWLBMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O2S/c1-26-16-10-12(18(19,20)21)4-5-13(16)17(24)22-14-11-25-9-6-15(14)23-7-2-3-8-23/h4-5,10,14-15H,2-3,6-9,11H2,1H3,(H,22,24).
What are the key properties of 2-methylsulfanyl-N-(4-pyrrolidin-1-yloxan-3-yl)-4-(trifluoromethyl)benzamide?
2-methylsulfanyl-N-(4-pyrrolidin-1-yloxan-3-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 388.46 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-(4-pyrrolidin-1-yloxan-3-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 154462356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).